4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide

C21H18ClN3OS — CID 3900652

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C21H18ClN3OS/c1-15(18-3-2-12-23-13-18)24-25-21(26)17-6-4-16(5-7-17)14-27-20-10-8-19(22)9-11-20/h2-13H,14H2,1H3,(H,25,26)
InChIKeyRNNRQGPSFOZCTJ-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.18
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide (PubChem CID 3900652) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
PubChem CID3900652
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C21H18ClN3OS/c1-15(18-3-2-12-23-13-18)24-25-21(26)17-6-4-16(5-7-17)14-27-20-10-8-19(22)9-11-20/h2-13H,14H2,1H3,(H,25,26)
InChIKeyRNNRQGPSFOZCTJ-UHFFFAOYSA-N
XLogP5.18
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 124544511
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 137172349
4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
CID 42936240
N-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 3265838
2-(4-chlorophenoxy)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 4047158
N-[(Z)-1-[4-(2-methylpropyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 9059720
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 22830939
N-[1-(4-tert-butylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4836871
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886
5-chloro-N-(1-pyridin-3-ylethylideneamino)thiophene-2-carboxamide
CID 24819783
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide (CID 3900652) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide is CC(=NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide?
The InChIKey is RNNRQGPSFOZCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-15(18-3-2-12-23-13-18)24-25-21(26)17-6-4-16(5-7-17)14-27-20-10-8-19(22)9-11-20/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide has a molecular weight of 395.92 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide is sourced from PubChem (CID 3900652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).